MiMeDB: Showing metabocard for Camelliol C (MMDBc0052907)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:08:43 UTC

Update Date

2024-04-30 20:44:21 UTC

Metabolite ID

MMDBc0052907

Metabolite Identification

Common Name

Camelliol C

Description

Camelliol C is found in fats and oils. Camelliol C is a constituent of sasanqua oil (Camellia sasanqua).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309042000372D          

 34 34  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 12  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23 13  2  0  0  0  0
 24  3  1  0  0  0  0
 24 14  2  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 16  1  0  0  0  0
 25 18  2  0  0  0  0
 26  5  1  0  0  0  0
 26 15  2  0  0  0  0
 26 19  1  0  0  0  0
 27  6  1  0  0  0  0
 27 20  2  0  0  0  0
 28 21  1  0  0  0  0
 28 27  1  0  0  0  0
 29 22  1  0  0  0  0
 30  7  1  0  0  0  0
 30  8  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 18  1  0  0  0  0
M  END

HMDB0033195
     RDKit          3D
Camelliol C
 81 81  0  0  0  0  0  0  0  0999 V2000
    8.2088    0.1473   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5980   -1.1962   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7259   -1.9331   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9236   -1.7319    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -1.0487    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -1.8471    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0913   -2.0717   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518   -2.8672   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332   -1.6569   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -0.8980   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238    0.4808   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396    1.2018    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321    1.4625    1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    1.6292   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    2.3529    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    1.5738    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    2.2776    1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120    2.7375    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543    3.4279    2.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572    2.5809   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5903    1.8603   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385    0.4665   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745    0.0881    1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7509    0.7244    2.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388   -0.7791    1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366   -1.5012    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066   -1.2653   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643   -2.5521   -1.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256   -0.5913   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669   -0.1432   -2.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2745   -1.7166   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8196    0.4040   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1436    0.1460   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3889    0.8905   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4648   -2.1741   -2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6177   -1.2616   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9454   -2.8637   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2198   -2.7105    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0226   -0.7911    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546   -0.0553    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514   -2.8875    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914   -1.4293    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575   -2.2612   -2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3146   -3.6190   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540   -3.4497   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -1.9010   -1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -1.4236   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158   -0.8838    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    0.3428   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    1.0509   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    2.5569    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    1.1790    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092    0.8701    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    1.4247   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523    2.5756    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    3.3074    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542    0.6430    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    1.2342   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997    2.4497    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7017    3.7723    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285    2.7698    2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    4.3470    2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    3.6631   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140    2.3375   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4452    2.4761   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7912    1.9806   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9714    0.3520   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6566    0.0730    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0604    1.7132    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2713    0.8572    3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -1.0067    2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0429   -2.5839    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -1.2244    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -0.8053   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382   -3.1808   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8499    0.3453   -3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426   -1.0334   -3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3693   -2.2861   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2193   -1.2941   -1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8996   -2.4183   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
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 21 22  1  0
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 29 30  1  0
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 29 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
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 11 49  1  0
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 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END


  Mrv1652309042000372D          

 34 34  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 20  2  0  0  0  0
 28 21  1  0  0  0  0
 28 27  1  0  0  0  0
 29 22  1  0  0  0  0
 30  7  1  0  0  0  0
 30  8  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 18  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0052907

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CC\C([H])=C(\C)CCC1C(C)=CCC(O)C1(C)C)=C(\C)CC\C([H])=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,20,28-29,31H,9-12,16-17,19,21-22H2,1-8H3/b24-14+,25-18-,26-15-

> <INCHI_KEY>
CIDHBCQEXDUWEB-IVWMLIKNSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.73756704968132

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6,6-trimethyl-5-[(3Z,7E,11Z)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl]cyclohex-3-en-1-ol

> <ALOGPS_LOGP>
7.99

> <JCHEM_LOGP>
8.830982950666666

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.39842453918295

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8749291065613763

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
143.3028

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6,6-trimethyl-5-[(3Z,7E,11Z)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl]cyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033195
     RDKit          3D
Camelliol C
 81 81  0  0  0  0  0  0  0  0999 V2000
    8.2088    0.1473   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5980   -1.1962   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7259   -1.9331   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9236   -1.7319    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -1.0487    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -1.8471    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0913   -2.0717   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518   -2.8672   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332   -1.6569   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -0.8980   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238    0.4808   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396    1.2018    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321    1.4625    1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    1.6292   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    2.3529    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    1.5738    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    2.2776    1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120    2.7375    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543    3.4279    2.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572    2.5809   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5903    1.8603   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385    0.4665   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745    0.0881    1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7509    0.7244    2.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388   -0.7791    1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366   -1.5012    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066   -1.2653   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643   -2.5521   -1.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256   -0.5913   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669   -0.1432   -2.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2745   -1.7166   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8196    0.4040   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1436    0.1460   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3889    0.8905   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4648   -2.1741   -2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6177   -1.2616   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9454   -2.8637   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2198   -2.7105    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0226   -0.7911    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546   -0.0553    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514   -2.8875    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914   -1.4293    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575   -2.2612   -2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3146   -3.6190   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540   -3.4497   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -1.9010   -1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -1.4236   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158   -0.8838    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    0.3428   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    1.0509   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    2.5569    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    1.1790    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092    0.8701    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    1.4247   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523    2.5756    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    3.3074    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542    0.6430    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    1.2342   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997    2.4497    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7017    3.7723    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285    2.7698    2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    4.3470    2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    3.6631   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140    2.3375   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4452    2.4761   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7912    1.9806   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9714    0.3520   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6566    0.0730    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0604    1.7132    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2713    0.8572    3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -1.0067    2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0429   -2.5839    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -1.2244    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -0.8053   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382   -3.1808   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8499    0.3453   -3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426   -1.0334   -3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1320    0.5706   -2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3693   -2.2861   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2193   -1.2941   -1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8996   -2.4183   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      -2.667  -3.080   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.668   2.310   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -8.002  -7.700   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7   30                                                            
CONECT    8   30                                                            
CONECT    9   10   14                                                       
CONECT   10    9   15                                                       
CONECT   11   13   16                                                       
CONECT   12   17   18                                                       
CONECT   13   11   23                                                       
CONECT   14    9   24   32                                                  
CONECT   15   10   26   33                                                  
CONECT   16   11   25                                                       
CONECT   17   12   24                                                       
CONECT   18   12   25   34                                                  
CONECT   19   21   26                                                       
CONECT   20   22   27                                                       
CONECT   21   19   28                                                       
CONECT   22   20   29                                                       
CONECT   23    1    2   13                                                  
CONECT   24    3   14   17                                                  
CONECT   25    4   16   18                                                  
CONECT   26    5   15   19                                                  
CONECT   27    6   20   28                                                  
CONECT   28   21   27   30                                                  
CONECT   29   22   30   31                                                  
CONECT   30    7    8   28   29                                             
CONECT   31   29                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   18                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   68    0
END

COMPND    HMDB0033195
HETATM    1  C1  UNL     1       8.209   0.147  -1.006  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.598  -1.196  -0.503  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.726  -1.933  -1.107  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.924  -1.732   0.496  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.792  -1.049   1.139  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.542  -1.847   1.039  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.091  -2.072  -0.330  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.952  -2.867  -1.271  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.933  -1.657  -0.849  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.961  -0.898  -0.044  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.724   0.481  -0.640  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.740   1.202   0.204  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.032   1.463   1.616  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.577   1.629  -0.285  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.415   2.353   0.555  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.741   1.574   0.598  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.739   2.278   1.426  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.912   2.738   1.028  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.754   3.428   2.078  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.357   2.581  -0.352  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.590   1.860  -0.635  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.839   0.467  -0.297  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.775   0.088   1.132  1.00  0.00           C  
HETATM   24  C24 UNL     1      -6.751   0.724   2.093  1.00  0.00           C  
HETATM   25  C25 UNL     1      -4.939  -0.779   1.644  1.00  0.00           C  
HETATM   26  C26 UNL     1      -3.937  -1.501   0.835  1.00  0.00           C  
HETATM   27  C27 UNL     1      -4.007  -1.265  -0.629  1.00  0.00           C  
HETATM   28  O1  UNL     1      -3.964  -2.552  -1.237  1.00  0.00           O  
HETATM   29  C28 UNL     1      -5.226  -0.591  -1.144  1.00  0.00           C  
HETATM   30  C29 UNL     1      -4.967  -0.143  -2.565  1.00  0.00           C  
HETATM   31  C30 UNL     1      -6.275  -1.717  -1.279  1.00  0.00           C  
HETATM   32  H1  UNL     1       8.820   0.404  -1.917  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.144   0.146  -1.355  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.389   0.891  -0.211  1.00  0.00           H  
HETATM   35  H4  UNL     1       9.465  -2.174  -2.149  1.00  0.00           H  
HETATM   36  H5  UNL     1      10.618  -1.262  -1.142  1.00  0.00           H  
HETATM   37  H6  UNL     1       9.945  -2.864  -0.580  1.00  0.00           H  
HETATM   38  H7  UNL     1       8.220  -2.710   0.872  1.00  0.00           H  
HETATM   39  H8  UNL     1       7.023  -0.791   2.220  1.00  0.00           H  
HETATM   40  H9  UNL     1       6.655  -0.055   0.615  1.00  0.00           H  
HETATM   41  H10 UNL     1       5.751  -2.887   1.476  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.791  -1.429   1.741  1.00  0.00           H  
HETATM   43  H12 UNL     1       6.458  -2.261  -2.017  1.00  0.00           H  
HETATM   44  H13 UNL     1       5.315  -3.619  -1.816  1.00  0.00           H  
HETATM   45  H14 UNL     1       6.654  -3.450  -0.689  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.719  -1.901  -1.914  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.957  -1.424  -0.182  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.116  -0.884   1.021  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.304   0.343  -1.642  1.00  0.00           H  
HETATM   50  H19 UNL     1       3.658   1.051  -0.720  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.970   2.557   1.791  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.082   1.179   1.828  1.00  0.00           H  
HETATM   53  H22 UNL     1       1.409   0.870   2.317  1.00  0.00           H  
HETATM   54  H23 UNL     1       0.385   1.425  -1.332  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.052   2.576   1.555  1.00  0.00           H  
HETATM   56  H25 UNL     1      -0.640   3.307   0.031  1.00  0.00           H  
HETATM   57  H26 UNL     1      -1.454   0.643   1.177  1.00  0.00           H  
HETATM   58  H27 UNL     1      -2.046   1.234  -0.373  1.00  0.00           H  
HETATM   59  H28 UNL     1      -2.500   2.450   2.504  1.00  0.00           H  
HETATM   60  H29 UNL     1      -5.702   3.772   1.674  1.00  0.00           H  
HETATM   61  H30 UNL     1      -4.828   2.770   2.967  1.00  0.00           H  
HETATM   62  H31 UNL     1      -4.211   4.347   2.448  1.00  0.00           H  
HETATM   63  H32 UNL     1      -4.586   3.663  -0.679  1.00  0.00           H  
HETATM   64  H33 UNL     1      -3.514   2.337  -1.022  1.00  0.00           H  
HETATM   65  H34 UNL     1      -6.445   2.476  -0.200  1.00  0.00           H  
HETATM   66  H35 UNL     1      -5.791   1.981  -1.748  1.00  0.00           H  
HETATM   67  H36 UNL     1      -6.971   0.352  -0.509  1.00  0.00           H  
HETATM   68  H37 UNL     1      -7.657   0.073   2.154  1.00  0.00           H  
HETATM   69  H38 UNL     1      -7.060   1.713   1.712  1.00  0.00           H  
HETATM   70  H39 UNL     1      -6.271   0.857   3.070  1.00  0.00           H  
HETATM   71  H40 UNL     1      -4.951  -1.007   2.709  1.00  0.00           H  
HETATM   72  H41 UNL     1      -4.043  -2.584   1.110  1.00  0.00           H  
HETATM   73  H42 UNL     1      -2.932  -1.224   1.255  1.00  0.00           H  
HETATM   74  H43 UNL     1      -3.055  -0.805  -0.956  1.00  0.00           H  
HETATM   75  H44 UNL     1      -4.538  -3.181  -0.732  1.00  0.00           H  
HETATM   76  H45 UNL     1      -5.850   0.345  -3.030  1.00  0.00           H  
HETATM   77  H46 UNL     1      -4.743  -1.033  -3.191  1.00  0.00           H  
HETATM   78  H47 UNL     1      -4.132   0.571  -2.650  1.00  0.00           H  
HETATM   79  H48 UNL     1      -6.369  -2.286  -0.346  1.00  0.00           H  
HETATM   80  H49 UNL     1      -7.219  -1.294  -1.659  1.00  0.00           H  
HETATM   81  H50 UNL     1      -5.900  -2.418  -2.068  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8    9    9
CONECT    8   43   44   45
CONECT    9   10   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   14   14
CONECT   13   51   52   53
CONECT   14   15   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   18   59
CONECT   18   19   20
CONECT   19   60   61   62
CONECT   20   21   63   64
CONECT   21   22   65   66
CONECT   22   23   29   67
CONECT   23   24   25   25
CONECT   24   68   69   70
CONECT   25   26   71
CONECT   26   27   72   73
CONECT   27   28   29   74
CONECT   28   75
CONECT   29   30   31
CONECT   30   76   77   78
CONECT   31   79   80   81
END

HMDB0033195
     RDKit          3D
Camelliol C
 81 81  0  0  0  0  0  0  0  0999 V2000
    8.2088    0.1473   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5980   -1.1962   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7259   -1.9331   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9236   -1.7319    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -1.0487    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -1.8471    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0913   -2.0717   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518   -2.8672   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332   -1.6569   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -0.8980   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238    0.4808   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396    1.2018    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321    1.4625    1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    1.6292   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    2.3529    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    1.5738    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    2.2776    1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120    2.7375    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543    3.4279    2.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572    2.5809   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5903    1.8603   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385    0.4665   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745    0.0881    1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7509    0.7244    2.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388   -0.7791    1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366   -1.5012    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066   -1.2653   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643   -2.5521   -1.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256   -0.5913   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669   -0.1432   -2.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2745   -1.7166   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8196    0.4040   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1436    0.1460   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3889    0.8905   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4648   -2.1741   -2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6177   -1.2616   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9454   -2.8637   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2198   -2.7105    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0226   -0.7911    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546   -0.0553    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514   -2.8875    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914   -1.4293    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575   -2.2612   -2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3146   -3.6190   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540   -3.4497   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -1.9010   -1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -1.4236   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158   -0.8838    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    0.3428   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    1.0509   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    2.5569    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    1.1790    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092    0.8701    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    1.4247   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523    2.5756    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    3.3074    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542    0.6430    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    1.2342   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997    2.4497    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7017    3.7723    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285    2.7698    2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    4.3470    2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    3.6631   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140    2.3375   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4452    2.4761   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7912    1.9806   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9714    0.3520   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6566    0.0730    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0604    1.7132    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2713    0.8572    3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -1.0067    2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0429   -2.5839    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -1.2244    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -0.8053   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382   -3.1808   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8499    0.3453   -3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426   -1.0334   -3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1320    0.5706   -2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3693   -2.2861   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2193   -1.2941   -1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8996   -2.4183   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END

Synonyms

Not Available

Molecular Formula

C₃₀H₅₀O

Average Mass

426.7174

Monoisotopic Mass

426.386166222

IUPAC Name

4,6,6-trimethyl-5-[(3Z,7E,11Z)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl]cyclohex-3-en-1-ol

Traditional Name

4,6,6-trimethyl-5-[(3Z,7E,11Z)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl]cyclohex-3-en-1-ol

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C([H])=C(\C)CCC1C(C)=CCC(O)C1(C)C)=C(\C)CC\C([H])=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,20,28-29,31H,9-12,16-17,19,21-22H2,1-8H3/b24-14+,25-18-,26-15-

InChI Key

CIDHBCQEXDUWEB-IVWMLIKNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00076 g/L	ALOGPS
logP	7.99	ALOGPS
logP	8.83	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	19.4	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	143.3 m³·mol⁻¹	ChemAxon
Polarizability	54.74 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-06rl-5975400000-25ccb93a1be637a6a4fb	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-001i-4391600000-f49e9593cfb03f5e6e0f	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-0322900000-c96003e3dbd7c6970ac1	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-0961100000-1d7e16c579994b99eb04	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0v01-5492000000-0c5e01784f454361e392	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-330f4223fdbfd96b37af	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000900000-b070e5970d9426507fe8	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-2954600000-9911b3a65af2a74c61c8	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0201900000-54e2e93b560ce304586d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-2359300000-675cbaaa70d11e91547a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-003r-2951400000-9f2fe5adeff972cced39	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a5a-5901000000-cf3ac5932a5e60192817	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5c-8911000000-096305b26ed959fea878	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Basidiomycota	8	Human feces
Eukaryota/Fungi	Ascomycota	2

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0033195

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011207

KNApSAcK ID

C00045251

Chemspider ID

35013558

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751388

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Camelliol C (MMDBc0052907)

MOL for #<Metabolite:0x00007fecf4d76b10>

3D MOL for #<Metabolite:0x00007fecf4d76b10>

3D SDF for #<Metabolite:0x00007fecf4d76b10>

3D-SDF for #<Metabolite:0x00007fecf4d76b10>

PDB for #<Metabolite:0x00007fecf4d76b10>

3D PDB for #<Metabolite:0x00007fecf4d76b10>

SMILES for #<Metabolite:0x00007fecf4d76b10>

INCHI for #<Metabolite:0x00007fecf4d76b10>

Structure for #<Metabolite:0x00007fecf4d76b10>

3D Structure for #<Metabolite:0x00007fecf4d76b10>